Gaussian 09 GINC-KIMIK2160 CBGUSER 000005143 EM64L-G09RevD.01 14-Apr-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 178.14479999999992 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,8,5,4,2,3,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1/rA:17SO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s6;s7;s9;s10s11;s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31822.inp" -scrdir="/scratch/" chk=000005143.chk nprocshared=12 mem=21GB #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 000005143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 4 5 5 6 6 7 7 9 9 10 10 11 11 12 2 3 5 6 8 8 13 7 9 8 10 11 14 12 15 12 16 17 1.4463 1.4464 1.7131 1.7434 1.2166 1.4285 1.0258 1.3952 1.3794 1.4756 1.3837 1.3957 1.0836 1.399 1.0845 1.4076 1.0868 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 8 1 1 7 6 6 8 4 4 5 6 6 11 7 7 12 9 9 12 10 10 11 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 6 5 6 6 8 13 13 7 9 9 8 10 10 5 7 7 11 14 14 12 15 15 12 16 16 11 17 17 123.5705 110.3265 108.2413 110.3124 108.2343 91.2856 115.3077 122.1144 122.5728 112.029 125.2135 122.7574 113.8202 120.4044 125.7753 126.5158 125.9267 107.5574 117.125 121.9599 120.9151 117.9468 121.7013 120.3519 120.8125 119.7254 119.4621 120.9538 119.6258 119.4204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 6 6 2 2 3 3 5 5 1 1 13 13 1 1 9 9 1 1 7 7 6 6 10 10 6 6 8 8 6 6 14 14 7 7 15 15 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 13 8 13 8 13 7 9 7 9 7 9 4 7 4 7 8 10 8 10 11 14 11 14 4 5 4 5 12 15 12 15 12 16 12 16 11 17 11 17 10 17 10 17 109.9279 -69.2709 -110.0847 70.7165 -0.0833 -179.2821 -111.9202 68.1552 111.8945 -68.0301 -0.0048 -179.9294 -179.7457 0.1404 -0.5509 179.3351 0.0881 -179.9783 -179.9852 -0.0516 179.962 -0.0504 0.0452 -179.9673 179.7445 -0.1424 -0.1849 179.9283 0.03 -179.9747 179.9551 -0.0496 -0.0199 179.9923 179.9924 0.0045 -0.0059 179.9958 179.9987 0.0004 0.0011 179.9993 179.989 -0.0128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 19181 LenC2= 3524 LenP2D= 12405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.00D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01167 0.01201 0.01515 0.01743 0.01895 0.02037 0.02076 0.02083 0.02205 0.02239 0.02263 0.03854 0.09247 0.10414 0.10567 0.11337 0.14965 0.15879 0.15986 0.16000 0.16004 0.19652 0.20723 0.22058 0.22744 0.24440 0.24822 0.25041 0.25708 0.34478 0.35167 0.35257 0.35473 0.35618 0.38930 0.41080 0.42889 0.43457 0.44765 0.46234 0.47699 0.49331 0.63809 0.96901 0.97585 RFO step: Lambda=-3.32338627D-06. 1 2 0.00081438 0.00000067 0.00002161 0.00002160 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 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 D37 D38 D39 D40 D41 D42 D43 D44 3.05972 3.05970 3.55240 3.58163 2.38137 2.63057 1.93441 2.65527 2.63874 2.83974 2.66419 2.68186 2.06671 2.67230 2.06855 2.67756 2.06842 2.06832 2.07293 1.93127 1.96492 1.93164 1.96443 1.52254 2.01909 2.10363 2.16047 1.93144 2.17866 2.17308 2.03638 2.06905 2.17776 2.17287 2.19498 1.91533 2.03007 2.13467 2.11845 2.07450 2.07679 2.13190 2.10833 2.08210 2.09275 2.11134 2.08726 2.08459 1.97426 -1.16643 -1.97387 1.16863 -0.00005 -3.14074 -1.94156 1.20020 1.94199 -1.19943 0.00004 -3.14139 -3.14093 0.00005 -0.00028 3.14070 -0.00002 -3.14155 3.14140 -0.00012 3.14150 -0.00012 0.00010 -3.14153 3.14096 -0.00001 -0.00071 3.14150 0.00007 3.14159 -3.14145 0.00007 -0.00003 3.14155 -3.14159 0.00000 0.00000 3.14156 -3.14152 0.00005 -0.00002 -3.14158 3.14159 0.00002 -0.00020 -0.00019 0.00077 -0.00073 0.00006 -0.00006 -0.00002 0.00018 0.00022 0.00019 0.00001 0.00001 0.00007 0.00009 0.00004 0.00003 0.00003 0.00004 -0.00015 0.00000 0.00010 0.00000 0.00011 -0.00002 -0.00008 0.00002 0.00006 0.00022 -0.00006 -0.00017 -0.00002 0.00006 -0.00004 -0.00003 0.00013 -0.00010 0.00009 -0.00006 -0.00003 0.00002 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00010 0.00010 -0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00024 0.00342 -0.00318 0.00016 0.00023 -0.00039 0.00080 0.00070 0.00082 0.00032 0.00035 0.00043 0.00037 0.00033 0.00043 0.00026 0.00030 -0.00043 -0.00102 0.00116 -0.00110 0.00127 0.00016 -0.00073 -0.00025 0.00098 0.00088 -0.00040 -0.00047 -0.00003 0.00028 -0.00025 -0.00042 0.00097 -0.00023 0.00022 -0.00022 0.00000 -0.00009 -0.00011 0.00020 -0.00003 0.00029 -0.00025 0.00010 0.00002 -0.00012 0.00112 0.00054 -0.00138 -0.00196 -0.00008 -0.00065 0.00089 0.00092 -0.00102 -0.00100 -0.00002 0.00000 -0.00089 0.00015 -0.00030 0.00074 0.00012 0.00009 0.00010 0.00006 -0.00009 -0.00003 -0.00006 0.00000 0.00084 -0.00019 0.00088 -0.00015 -0.00002 0.00000 -0.00006 -0.00004 0.00002 0.00001 -0.00004 -0.00005 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00043 -0.00042 0.00155 -0.00217 -0.00007 -0.00059 0.00029 -0.00025 0.00000 0.00003 -0.00035 -0.00040 -0.00018 -0.00014 -0.00019 -0.00035 -0.00015 -0.00015 -0.00062 0.00064 -0.00018 0.00056 -0.00005 -0.00011 -0.00029 0.00013 0.00016 0.00058 -0.00010 -0.00048 -0.00002 0.00011 -0.00009 0.00053 -0.00037 -0.00016 0.00043 -0.00027 -0.00016 0.00020 -0.00021 0.00000 -0.00009 0.00000 0.00009 -0.00017 0.00013 0.00004 -0.00017 -0.00025 0.00004 -0.00004 0.00000 -0.00008 -0.00063 -0.00070 0.00056 0.00050 0.00000 -0.00006 0.00008 0.00000 0.00017 0.00008 -0.00001 -0.00002 0.00006 0.00004 0.00008 0.00005 0.00000 -0.00002 -0.00008 0.00001 -0.00006 0.00002 -0.00007 0.00000 -0.00009 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00006 0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00005 -0.00004 -0.00020 -0.00018 0.00497 -0.00537 0.00009 -0.00034 -0.00010 0.00055 0.00070 0.00086 -0.00002 -0.00006 0.00025 0.00023 0.00014 0.00008 0.00011 0.00015 -0.00106 -0.00038 0.00098 -0.00054 0.00122 0.00003 -0.00099 -0.00013 0.00112 0.00144 -0.00050 -0.00094 -0.00003 0.00038 -0.00036 -0.00001 0.00047 -0.00045 0.00065 -0.00049 -0.00015 0.00012 -0.00032 0.00021 -0.00013 0.00029 -0.00016 -0.00007 0.00015 -0.00008 0.00094 0.00029 -0.00134 -0.00199 -0.00008 -0.00073 0.00027 0.00023 -0.00046 -0.00050 -0.00002 -0.00006 -0.00079 0.00016 -0.00012 0.00083 0.00012 0.00007 0.00016 0.00011 -0.00002 0.00002 -0.00006 -0.00002 0.00078 -0.00018 0.00083 -0.00013 -0.00010 0.00000 -0.00015 -0.00005 0.00000 0.00003 -0.00004 -0.00001 0.00005 0.00006 -0.00006 -0.00005 0.00000 0.00000 -0.00002 -0.00003 3.05952 3.05951 3.55737 3.57627 2.38147 2.63023 1.93431 2.65582 2.63944 2.84060 2.66416 2.68181 2.06696 2.67254 2.06870 2.67764 2.06853 2.06847 2.07187 1.93089 1.96590 1.93110 1.96564 1.52257 2.01809 2.10350 2.16159 1.93288 2.17817 2.17214 2.03635 2.06943 2.17740 2.17286 2.19545 1.91488 2.03071 2.13417 2.11830 2.07462 2.07646 2.13210 2.10820 2.08239 2.09259 2.11126 2.08741 2.08452 1.97520 -1.16614 -1.97521 1.16664 -0.00013 -3.14147 -1.94129 1.20042 1.94153 -1.19994 0.00002 -3.14145 3.14146 0.00020 -0.00040 3.14153 0.00009 -3.14147 3.14156 -0.00001 3.14149 -0.00010 0.00004 -3.14155 -3.14144 -0.00019 0.00012 3.14137 -0.00003 3.14159 3.14158 0.00002 -0.00003 3.14158 3.14156 -0.00001 0.00004 -3.14157 -3.14158 0.00000 -0.00001 -3.14159 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000768 0.000131 0.003709 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.026775e-06 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 1 1 4 5 5 6 6 7 7 9 9 10 10 11 11 12 2 3 5 6 8 8 13 7 9 8 10 11 14 12 15 12 16 17 1.6191 1.6191 1.8799 1.8953 1.2602 1.392 1.0236 1.4051 1.3964 1.5027 1.4098 1.4192 1.0937 1.4141 1.0946 1.4169 1.0946 1.0945 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 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 2 2 2 3 3 5 1 1 8 1 1 7 6 6 8 4 4 5 6 6 11 7 7 12 9 9 12 10 10 11 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 6 5 6 6 8 13 13 7 9 9 8 10 10 5 7 7 11 14 14 12 15 15 12 16 16 11 17 17 118.7701 110.6536 112.5818 110.6751 112.5533 87.2351 115.6852 120.529 123.7858 110.6632 124.8283 124.5085 116.676 118.5477 124.7763 124.4962 125.7633 109.7405 116.3143 122.3075 121.3783 118.8603 118.9911 122.1486 120.7985 119.2957 119.9057 120.9707 119.5909 119.4383 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 6 6 2 2 3 3 5 5 1 1 13 13 1 1 9 9 1 1 7 7 6 6 10 10 6 6 8 8 6 6 14 14 7 7 15 15 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 13 8 13 8 13 7 9 7 9 7 9 4 7 4 7 8 10 8 10 11 14 11 14 4 5 4 5 12 15 12 15 12 16 12 16 11 17 11 17 10 17 10 113.1166 -66.8314 -113.0942 66.9578 -0.0029 -179.9509 -111.2432 68.7662 111.268 -68.7225 0.0023 -179.9883 180.0378 0.0027 -0.0161 179.9488 -0.0014 -179.9974 179.9892 -0.0068 179.9949 -0.0071 0.0056 -179.9964 -180.0364 -0.0008 -0.0406 179.995 0.0038 179.9996 180.0081 0.0039 -0.0016 179.9977 180.0004 -0.0002 -0.0002 -180.0017 -179.9958 0.0026 -0.0009 -179.9994 179.9997 -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|-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 0 178.14479999999992 AuxInfo=1/0/N:12,11,10,9,7,6,8,5,4,2,3,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1/rA:17SO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s6;s7;s9;s10s11;s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.446316 0.000000 1.446394 2.549002 0.000000 3.834672 4.661768 4.665099 0.000000 1.713091 2.597660 2.597502 2.364107 0.000000 1.743400 2.590335 2.590282 3.562769 2.471464 0.000000 2.609762 3.504508 3.504254 2.400877 2.342975 1.395242 0.000000 2.658452 3.562023 3.563144 1.216632 1.428470 2.405613 1.475574 0.000000 2.777667 3.309680 3.308640 4.802879 3.834769 1.379370 2.435581 3.713978 0.000000 3.931029 4.729809 4.729313 3.001515 3.680559 2.411544 1.383716 2.545441 2.842092 0.000000 4.029495 4.574861 4.573728 5.117749 4.760294 2.367707 2.771500 4.238796 1.395672 2.442184 0.000000 4.479448 5.155643 5.154737 4.384614 4.699309 2.745668 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AuxInfo=1/0/N:12,11,10,9,7,6,8,5,4,2,3,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1/rA:17SO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s6;s7;s9;s10s11;s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.619136 0.000000 1.619122 2.786874 0.000000 3.999622 4.959574 4.960192 0.000000 1.879851 2.881422 2.881781 2.347934 0.000000 1.895318 2.927570 2.927076 3.664262 2.604291 0.000000 2.728749 3.803338 3.803107 2.461644 2.368342 1.405111 0.000000 2.782088 3.832794 3.832944 1.260169 1.392039 2.475561 1.502725 0.000000 2.926608 3.646079 3.645151 4.917729 3.989355 1.396359 2.479366 3.802480 0.000000 4.076846 5.058281 5.057896 3.046357 3.715389 2.419776 1.409828 2.581195 2.871272 0.000000 4.201948 4.935421 4.934508 5.213091 4.895171 2.391827 2.823821 4.322005 1.419182 2.463646 0.000000 4.648793 5.513763 5.513081 4.449947 4.785043 2.763881 2.431449 3.848939 2.465946 1.414123 1.416906 0.000000 2.556694 3.293657 3.294907 2.681561 1.023647 3.609510 3.350559 2.137856 4.981371 4.646908 5.918403 5.779919 0.000000 3.127733 3.590485 3.589392 5.843670 4.581924 2.185929 3.470859 4.660496 1.093654 3.964901 2.196921 3.462993 5.504404 0.000000 4.887238 5.869169 5.868907 2.792762 4.142721 3.409625 2.163740 2.811148 3.965697 1.094632 3.466478 2.201212 4.947592 5.059265 0.000000 5.096160 5.707076 5.706038 6.295181 5.950036 3.389949 3.918329 5.416357 2.175392 3.450975 1.094561 2.179943 6.970498 2.524306 4.369590 0.000000 5.742438 6.577552 6.576840 5.161318 5.792420 3.858338 3.424085 4.747345 3.450938 2.173999 2.174850 1.094506 6.765219 4.360971 2.537190 2.500564 0.000000 1.1726365 0.7888548 0.5334387 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= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 19181 LenC2= 3490 LenP2D= 12146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.95D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -946.713610853160 -946.430770724977 0.282840128183 -947.066878403441 -0.636107678464 -947.122496979751 -0.055618576311 -947.217854266948 -0.095357287197 -947.240708860608 -0.022854593661 -947.242329022351 -0.001620161743 -947.242575170465 -0.000246148113 -947.242579198144 -0.000004027679 -947.242580919879 -0.000001721736 -947.242420537382 0.000160382497 -947.242420458859 0.000000078523 -947.242420616858 -0.000000157999 -947.242420708482 -0.000000091624 -947.242420733972 -0.000000025490 -947.242420734293 -0.000000000322 -947.242420734341 -0.000000000048 -947.242420734336 0.000000000005 -947.242420734323 0.000000000012 -947.242420734 19 9.455549551595e+02 -3.861210768963e+03 1.152275370850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47419376. IVT= 78200 IEndB= 78200 NGot= 2818572288 MDV= 2772495653 LenX= 2772495653 LenY= 2772476168 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61342992e+00 -8.78900867e-02 5.18253266e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.073842389 0.084361069 -0.000366760 -0.063964335 -0.077003250 0.158375103 -0.063672510 -0.077374697 -0.158027676 -0.003136487 0.053624274 0.000042464 -0.005246878 0.062083258 0.000341688 0.041198497 0.012651631 -0.000096917 -0.005700348 -0.004121579 -0.000035918 -0.014126132 -0.041652209 0.000002366 -0.002514724 -0.010975865 0.000019979 0.012570005 0.005983791 -0.000017048 0.013208282 -0.000742296 -0.000015894 0.008723619 -0.003148404 0.000013997 0.003711074 -0.000717601 -0.000243471 -0.002298171 -0.007214728 0.000007188 -0.001448308 0.007329862 -0.000007957 0.003675404 -0.003994446 0.000011052 0.005178625 0.000911190 -0.000002194 0.158375103 0.042945922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -947.315991307427 -947.316137602071 -0.000146294644 -947.316117680697 0.000019921373 -947.316140869711 -0.000023189014 -947.316141020604 -0.000000150893 -947.316141447045 -0.000000426440 -947.316141598422 -0.000000151378 -947.316141603498 -0.000000005076 -947.316141603693 -0.000000000194 -947.316141603873 -0.000000000181 -947.316141603869 0.000000000004 -947.316141604 11 9.437825908373e+02 -3.783234789920e+03 1.114752847220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47419376. IVT= 78200 IEndB= 78200 NGot= 2818572288 MDV= 2772495653 LenX= 2772495653 LenY= 2772476168 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.336534 -18.796788 -18.796783 -18.779236 -14.067728 -10.048751 -9.992419 -9.973903 -9.968641 -9.961699 -9.959571 -9.957625 -7.926855 -5.946162 -5.945964 -5.943820 -1.010215 -0.985642 -0.909206 -0.874950 -0.834683 -0.747685 -0.739952 -0.676853 -0.633460 -0.588989 -0.573887 -0.506823 -0.500224 -0.483814 -0.455106 -0.442154 -0.438651 -0.435282 -0.405897 -0.397745 -0.375235 -0.370519 -0.363986 -0.298164 -0.292152 -0.282508 -0.278326 -0.275684 -0.261621 -0.253496 -0.243487 -0.124812 -0.122369 -0.096598 -0.081395 -0.030300 -0.026280 0.021416 0.060364 0.073329 0.081256 0.097104 0.103334 0.116550 0.155144 0.159149 0.174290 0.201871 0.218540 0.224219 0.229103 0.257533 0.266129 0.285198 0.295117 0.303280 0.317618 0.335992 0.340149 0.340498 0.359490 0.364862 0.378114 0.392535 0.392758 0.407733 0.421523 0.434765 0.459489 0.464401 0.467294 0.512117 0.522186 0.557175 0.566962 0.575850 0.605031 0.623275 0.632326 0.650761 0.674669 0.676822 0.701952 0.725976 0.749262 0.767493 0.775680 0.811457 0.820865 0.853624 0.887732 0.916497 0.926636 0.951788 0.972069 1.016086 1.057936 1.098820 1.122031 1.171550 1.234296 1.284101 1.307134 1.411267 1.479181 1.661254 5.017389 5.047420 5.068872 7.350444 22.215927 22.449314 22.514875 22.527014 22.615151 22.632378 22.736026 31.425736 41.375884 41.404029 41.520698 191.595432 121.098383 29.118686 29.118762 29.117330 22.045040 15.956978 15.951267 15.952412 15.954991 15.956273 15.954692 15.955991 18.408408 17.471820 17.475172 17.478365 2.530914 2.585152 2.879158 2.123824 1.620397 1.757648 1.718106 2.528064 1.568930 1.722434 1.567405 1.455705 1.828600 1.921471 1.703989 2.036035 1.527852 1.394087 1.833207 2.345689 1.504357 1.196310 1.484101 2.180898 1.408877 1.920694 1.389918 2.198044 2.152777 2.360323 2.431761 3.452327 1.779046 1.491338 2.984687 1.954676 2.710978 2.911925 1.426285 2.106146 1.403757 1.182522 1.272242 1.342759 1.386867 1.900430 1.492055 1.383648 1.353074 1.285202 1.292853 1.522716 1.286736 2.200981 1.471109 2.151794 1.928739 2.127727 1.464680 1.681780 1.654429 2.018553 1.811788 1.472518 2.316719 1.873537 2.586816 2.308332 2.351081 2.874616 1.647433 2.820570 2.484493 2.372767 2.490513 2.779469 2.397449 2.254053 2.122395 2.432648 2.851853 2.662074 2.541160 2.572432 2.559339 2.619539 2.622742 2.656202 2.988102 2.871568 2.881220 2.807342 2.995047 3.075902 3.223804 2.849340 2.825063 2.622705 2.946639 2.774817 2.943592 3.531654 4.958920 3.180156 4.421726 5.173923 13.878010 13.855879 13.816307 29.753789 57.410844 57.407003 57.399560 57.403930 57.393601 57.399183 57.387677 80.074418 105.857917 105.856351 105.843606 495.401863 9.437825908373D+02 PT722S 2017-04-14T06:40:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N C C C C C C C H H H H H 1.094071 -0.503384 -0.502971 -0.183480 -0.715991 -0.123306 0.205838 0.247910 -0.232040 -0.327472 -0.205507 -0.204003 0.386359 0.277341 0.284466 0.252843 0.249326 0.00000 -10.04875 -9.99242 -9.97390 -9.96864 -9.96170 -9.95957 -9.95762 -7.92686 -5.94616 -5.94596 -5.94382 -1.01021 -0.98564 -0.90921 -0.87495 -0.83468 -0.74769 -0.73995 -0.67685 -0.63346 -0.58899 -0.57389 -0.50682 -0.50022 -0.48381 -0.45511 -0.44215 -0.43865 -0.43528 -0.40590 -0.39774 -0.37523 -0.37052 -0.36399 -0.29816 -0.29215 -0.28251 -0.27833 -0.27568 -0.26162 -0.25350 -0.24349 -0.12481 -0.12237 -0.09660 -0.08140 -0.03030 -0.02628 0.02142 0.06036 0.07333 0.08126 0.09710 0.10333 0.11655 0.15514 0.15915 0.17429 0.20187 0.21854 0.22422 0.22910 0.25753 0.26613 0.28520 0.29512 0.30328 0.31762 0.33599 0.34015 0.34050 0.35949 0.36486 0.37811 0.39253 0.39276 0.40773 0.42152 0.43477 0.45949 0.46440 0.46729 0.51212 0.52219 0.55718 0.56696 0.57585 0.60503 0.62328 0.63233 0.65076 0.67467 0.67682 0.70195 0.72598 0.74926 0.76749 0.77568 0.81146 0.82087 0.85362 0.88773 0.91650 0.92664 0.95179 0.97207 1.01609 1.05794 1.09882 1.12203 1.17155 1.23430 1.28410 1.30713 1.41127 1.47918 1.66125 5.01739 5.04742 5.06887 7.35044 22.21593 22.44931 22.51487 22.52701 22.61515 22.63238 22.73603 31.42574 41.37588 41.40403 41.52070 191.59543 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 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74105 1.22735 0.97818 1.00482 1.14064 0.60195 1.79844 1.79468 1.79704 0.20897 0.21039 0.20760 0.71838 0.65932 0.71525 0.48582 0.48637 0.26846 1.13291 0.85884 0.98616 1.01534 1.19418 1.14039 0.91207 0.47166 0.43979 0.32560 1.13291 0.85884 0.98616 1.01534 1.19432 1.13995 0.91237 0.47170 0.43958 0.32573 1.13256 0.85911 0.98025 0.85911 1.29778 1.03626 1.02718 0.45092 0.20745 0.37049 1.15938 0.83093 0.82598 0.81331 0.97833 0.88614 1.17322 0.22952 0.24686 0.50615 1.17442 0.81372 0.74695 0.64584 0.78826 0.94565 0.84519 -0.00429 -0.06966 0.24237 1.17433 0.81389 0.75722 0.45850 0.92890 0.89735 0.79315 -0.11247 -0.22582 0.22450 1.17453 0.81402 0.79428 0.17057 0.87210 0.87634 0.74439 0.11444 0.02727 0.15876 1.17438 0.81410 0.75768 0.54200 0.90680 0.95564 0.75299 -0.01914 0.14977 0.20956 1.17441 0.81402 0.75842 0.55849 0.90436 0.96584 0.73358 0.04161 0.16685 0.20686 1.17445 0.81416 0.76174 0.52700 0.91814 0.93466 0.73950 0.05386 0.05037 0.23139 1.17443 0.81415 0.76057 0.52508 0.95139 0.90967 0.73773 0.14143 -0.04697 0.23126 0.47563 0.15537 0.50857 0.21607 0.50775 0.20942 0.51245 0.23587 0.51296 0.23948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N C C C C C C C H H H H H 0.955280 -0.476949 -0.476924 -0.221115 -0.649829 -0.128441 0.290453 0.253314 -0.243782 -0.324435 -0.205260 -0.198750 0.369001 0.275366 0.282830 0.251681 0.247560 0.00000 1.94870147e+00 -2.17339086e-01 -3.31452561e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9531 -0.5524 -0.0008 4.9838 -67.3191 -83.6946 -84.9201 -10.6462 -0.0004 -0.0009 11.3255 -5.0500 -6.2755 -10.6462 -0.0004 -0.0009 77.5741 -21.3600 -0.1782 41.8564 38.4697 -0.0597 23.3678 20.2707 -0.0416 -0.0185 -1345.5489 -1070.9061 -223.9919 -147.0716 0.1997 -62.0015 0.0517 0.3095 0.1414 -400.3193 -341.2753 -216.7341 0.0661 0.0662 -34.1888 0 -947.3161416 9.603E-9 2.828E-4 8.4201967,-3.7545376,-4.6656591,-7.9151873,-0.0002896,-0.0006829 C01 [X(C7H5N1O3S1)] 1.9487015 -0.2173391 -0.0003315 @ 0.000973836 -0.000865487 -0.000005670 -0.000050721 0.000038415 -0.000236157 -0.000066779 0.000039533 0.000231675 -0.000062703 0.000063421 -0.000029395 -0.000089147 0.000836602 -0.000007394 -0.001167696 -0.000013027 0.000002768 0.000291417 -0.000079066 -0.000023552 -0.000070454 0.000081271 0.000074866 0.000227065 0.000013708 0.000005742 -0.000035581 0.000025313 -0.000005584 -0.000016334 -0.000067230 0.000000031 0.000034760 -0.000028290 0.000002770 0.000012794 -0.000029772 -0.000010386 -0.000030226 -0.000059694 -0.000000285 -0.000023315 0.000049251 0.000000627 0.000033776 -0.000008972 -0.000000893 0.000039308 0.000004025 0.000000834 178.14479999999992 AuxInfo=1/0/N:12,11,10,9,7,6,8,5,4,2,3,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1/rA:17SO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s6;s7;s9;s10s11;s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000005143 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.14479999999992 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,8,5,4,2,3,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1/rA:17SO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s6;s7;s9;s10s11;s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-472.inp" -scrdir="/scratch/" chk=000005143-Freq.chk nprocshared=12 mem=21GB #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 000005143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.001214 0.000300 0.005616 0.002041 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.816546e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 777.3832404714 138 320 138 47 47 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.14479999999992 AuxInfo=1/0/N:12,11,10,9,7,6,8,5,4,2,3,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1/rA:17SO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s6;s7;s9;s10s11;s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.619135 0.000000 1.619121 2.786873 0.000000 3.999623 4.959574 4.960192 0.000000 1.879851 2.881422 2.881782 2.347934 0.000000 1.895319 2.927570 2.927077 3.664262 2.604291 0.000000 2.728749 3.803338 3.803106 2.461644 2.368342 1.405110 0.000000 2.782088 3.832793 3.832944 1.260169 1.392039 2.475561 1.502724 0.000000 2.926608 3.646079 3.645152 4.917729 3.989355 1.396359 2.479365 3.802480 0.000000 4.076846 5.058281 5.057897 3.046357 3.715389 2.419775 1.409828 2.581194 2.871271 0.000000 4.201948 4.935420 4.934508 5.213090 4.895170 2.391826 2.823821 4.322005 1.419181 2.463646 0.000000 4.648793 5.513763 5.513081 4.449946 4.785042 2.763881 2.431449 3.848939 2.465946 1.414122 1.416906 0.000000 2.556694 3.293656 3.294907 2.681561 1.023646 3.609510 3.350558 2.137856 4.981370 4.646907 5.918402 5.779918 0.000000 3.127734 3.590485 3.589393 5.843670 4.581924 2.185930 3.470859 4.660496 1.093654 3.964901 2.196920 3.462993 5.504404 0.000000 4.887238 5.869168 5.868907 2.792761 4.142721 3.409624 2.163740 2.811148 3.965697 1.094632 3.466478 2.201212 4.947592 5.059265 0.000000 5.096159 5.707076 5.706037 6.295180 5.950035 3.389948 3.918329 5.416357 2.175391 3.450975 1.094560 2.179943 6.970497 2.524305 4.369590 0.000000 5.742438 6.577552 6.576841 5.161317 5.792420 3.858338 3.424085 4.747345 3.450938 2.174000 2.174851 1.094507 6.765218 4.360971 2.537190 2.500565 0.000000 C7H5NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.14479999999992 AuxInfo=1/0/N:12,11,10,9,7,6,8,5,4,2,3,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1/rA:17SO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s6;s7;s9;s10s11;s5;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 1.1726367 0.7888548 0.5334387 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= 19181 LenC2= 3490 LenP2D= 12146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.95D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -946.716024119968 -945.702327056213 1.013697063755 -946.396820899218 -0.694493843005 -944.474852225943 1.921968673275 -947.272066557650 -2.797214331707 -947.282866001234 -0.010799443584 -947.313579289218 -0.030713287983 -947.315750821747 -0.002171532530 -947.316109188124 -0.000358366377 -947.316148125048 -0.000038936924 -947.316165210987 -0.000017085938 -947.316166737223 -0.000001526237 -947.316108238001 0.000058499223 -947.316108173898 0.000000064102 -947.316108277310 -0.000000103412 -947.316108366165 -0.000000088854 -947.316108407829 -0.000000041665 -947.316108409168 -0.000000001339 -947.316108409587 -0.000000000419 -947.316108409602 -0.000000000016 -947.316108409632 -0.000000000029 -947.316108409623 0.000000000008 -947.316108410 22 9.437829308861e+02 -3.783235580808e+03 1.114753301041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419600. IVT= 78424 IEndB= 78424 NGot= 2818572288 MDV= 2772495429 LenX= 2772495429 LenY= 2772475944 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818571976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346485. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.92D-15 1.85D-09 XBig12= 3.89D+02 1.08D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.92D-15 1.85D-09 XBig12= 2.24D+02 3.11D+00. 51 vectors produced by pass 2 Test12= 7.92D-15 1.85D-09 XBig12= 9.78D-01 2.48D-01. 51 vectors produced by pass 3 Test12= 7.92D-15 1.85D-09 XBig12= 2.23D-03 7.60D-03. 47 vectors produced by pass 4 Test12= 7.92D-15 1.85D-09 XBig12= 5.89D-07 1.10D-04. 14 vectors produced by pass 5 Test12= 7.92D-15 1.85D-09 XBig12= 4.49D-11 8.66D-07. 3 vectors produced by pass 6 Test12= 7.92D-15 1.85D-09 XBig12= 1.14D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 268 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.259 4.882 129.117 -0.005 0.005 64.340 296.172 49.907 328.053 -0.030 0.042 170.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT472.700S 2017-04-14T06:41:25.000+02:00 -88.33652 -18.79677 -18.79677 -18.77924 -14.06774 -10.04876 -9.99241 -9.97390 -9.96863 -9.96169 -9.95956 -9.95762 -7.92684 -5.94615 -5.94595 -5.94381 -1.01021 -0.98564 -0.90920 -0.87495 -0.83468 -0.74768 -0.73995 -0.67685 -0.63346 -0.58899 -0.57389 -0.50682 -0.50022 -0.48381 -0.45510 -0.44215 -0.43865 -0.43528 -0.40589 -0.39774 -0.37523 -0.37051 -0.36398 -0.29815 -0.29215 -0.28251 -0.27833 -0.27568 -0.26162 -0.25349 -0.24349 -0.12481 -0.12237 -0.09659 -0.08139 -0.03030 -0.02627 0.02143 0.06036 0.07333 0.08127 0.09711 0.10334 0.11655 0.15514 0.15916 0.17428 0.20187 0.21860 0.22422 0.22923 0.25751 0.26617 0.28521 0.29507 0.30330 0.31764 0.33598 0.34015 0.34047 0.35953 0.36493 0.37823 0.39258 0.39275 0.40774 0.42153 0.43479 0.45947 0.46441 0.46730 0.51210 0.52221 0.55719 0.56693 0.57584 0.60502 0.62328 0.63223 0.65076 0.67465 0.67685 0.70196 0.72597 0.74929 0.76750 0.77566 0.81144 0.82087 0.85364 0.88775 0.91653 0.92665 0.95184 0.97203 1.01615 1.05796 1.09888 1.12200 1.17152 1.23432 1.28410 1.30713 1.41126 1.47918 1.66126 5.01742 5.04740 5.06890 7.35047 22.21594 22.44932 22.51488 22.52702 22.61516 22.63239 22.73604 31.42572 41.37590 41.40405 41.52070 191.59545 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N C C C C C C C H H H H H 0.955315 -0.476988 -0.476964 -0.221107 -0.649916 -0.128367 0.290425 0.253356 -0.243792 -0.324356 -0.205234 -0.198785 0.369014 0.275387 0.282774 0.251671 0.247568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O N C C C C C C C 0.955315 -0.476988 -0.476964 -0.221107 -0.280902 -0.128367 0.290425 0.253356 0.031595 -0.041582 0.046437 0.048782 0.00000 1.87814259e+00 -5.63361817e-01 2.60992478e-04 1.43258568e+02 4.88230538e+00 1.29116786e+02 -5.34344616e-03 4.59462165e-03 6.43400144e+01 -6.9791 -5.6975 0.0018 0.0028 0.0029 4.1568 85.3426 95.1331 139.5777 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 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 85.3419 95.1293 139.5771 181.8617 221.4404 251.3571 291.3672 322.8871 409.0190 414.4878 440.1639 458.5222 492.4219 552.9655 565.0065 647.9544 664.5655 681.2240 745.3047 759.6840 785.2249 837.0523 890.3730 961.7128 971.0830 998.9923 1010.7190 1015.0733 1111.6447 1127.9958 1176.9043 1202.3472 1249.3252 1285.5835 1397.6229 1432.5141 1449.9323 1582.5832 1609.4602 1632.6533 3149.3883 3160.1643 3170.3689 3181.5249 3560.1161 8.2611 8.7731 6.3363 8.0111 4.7605 11.6571 9.4061 8.5771 15.1302 3.1438 14.6527 8.2792 3.5484 7.1747 1.2810 6.5203 4.3146 5.6536 2.7532 4.6739 1.5913 16.7071 1.3622 19.8748 1.3932 7.2339 1.3615 2.2703 1.7805 2.3706 1.1028 1.5514 1.9153 2.3108 9.5975 2.2674 2.4782 6.7665 7.8119 10.1639 1.0869 1.0906 1.0958 1.1008 1.0803 0.0354 0.0468 0.0727 0.1561 0.1375 0.4339 0.4705 0.5269 1.4914 0.3182 1.6726 1.0256 0.5069 1.2926 0.2409 1.6129 1.1227 1.5458 0.9011 1.5893 0.5781 6.8970 0.6363 10.8304 0.7740 4.2535 0.8195 1.3783 1.2964 1.7772 0.8999 1.3214 1.7614 2.2502 11.0456 2.7414 3.0696 9.9849 11.9225 15.9624 6.3515 6.4169 6.4891 6.5649 8.0668 3.2858 0.0239 0.2913 5.1393 3.3197 6.8517 18.3046 4.5406 44.5643 10.2836 58.9008 1.3108 1.0159 3.9754 113.2106 1.4045 50.0983 27.7733 32.5703 3.2159 40.9872 105.5792 2.1794 105.8658 1.5018 1.1935 0.4151 4.7137 13.3567 20.4008 2.4528 49.5066 50.0844 114.8667 1.5805 13.9435 18.2746 19.7507 17.7926 227.2103 2.4742 1.3622 0.7059 12.4968 105.6518 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.04 0.08 0.32 0.12 -0.08 -0.32 0.12 0.00 0.00 0.22 0.00 0.00 -0.31 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 -0.23 0.00 0.00 0.19 0.00 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 -0.32 0.00 0.00 -0.40 0.00 0.00 0.34 0.00 0.00 -0.25 0.00 0.00 0.18 0.00 0.00 -0.04 0.36 -0.19 0.06 -0.36 0.19 0.06 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 0.11 0.00 0.00 0.28 0.00 0.00 -0.04 0.00 0.00 -0.22 0.00 0.00 0.31 0.00 0.00 0.18 0.00 0.00 0.50 0.00 0.00 -0.07 0.13 0.01 -0.01 -0.13 -0.01 -0.01 0.00 0.00 0.35 0.00 0.00 -0.12 0.00 0.00 -0.08 0.00 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