Gaussian 09 GINC-KIMIK2028 CBGUSER 000292147 EM64L-G09RevD.01 10-Apr-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 161.548 0 1 AuxInfo=1/0/N:7,8,11,5,6,9,10,1,4,2,3/CRV:3.2,4.3,5.3,6.3,7.3,9.1,10.2,11.2/rA:17ClN2N2N1C3C3CCC3C3C2HHHHHH/rB:;;;s2;s3s5;s5;s6;s2;s1s3s9;s4s9;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1382.inp" -scrdir="/scratch/" chk=000292147.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 000292147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 3 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 5 9 6 10 11 6 7 8 12 13 14 15 16 17 10 11 1.7035 1.3495 1.3679 1.3529 1.3608 1.1552 1.4427 1.4893 1.4872 1.1053 1.1002 1.1003 1.1009 1.1009 1.1055 1.4143 1.4331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 2 2 6 3 3 5 5 5 5 12 12 13 6 6 6 15 15 16 2 2 10 1 1 3 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 6 7 7 5 8 8 12 13 14 13 14 14 15 16 17 16 17 17 10 11 11 3 9 9 118.3698 118.2017 120.8357 117.5045 121.6598 120.5119 117.5037 121.9843 111.8081 111.5226 111.5176 106.891 106.8882 107.9519 111.5151 111.5084 111.946 107.7515 106.9271 106.9235 120.5839 117.39 122.0262 118.0247 120.4783 121.497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 4 4 11 11 9 9 1 1 -1 -2 179.9592 estimate D2E/DX2|estimate D2E/DX2 179.9824 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 9 9 5 5 10 10 6 6 2 2 7 7 2 2 2 6 6 6 3 3 3 5 5 5 2 2 11 11 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 5 5 9 9 6 6 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 6 7 10 11 5 8 1 9 3 8 3 8 12 13 14 12 13 14 15 16 17 15 16 17 1 3 1 3 -0.0072 179.9936 -0.0059 179.9923 -0.0046 179.9987 -179.9991 -0.0086 0.0129 -179.9905 -179.988 0.0086 0.059 119.6763 -119.5515 -179.9402 -60.3229 60.4493 119.8178 -119.6777 0.0654 -60.1789 60.3257 -179.9313 -179.9953 0.0144 0.0065 -179.9837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 102 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= 3403 NPrTT= 17268 LenC2= 3166 LenP2D= 11175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 8.94D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00908 0.00935 0.01373 0.01409 0.01652 0.01757 0.01958 0.02020 0.02064 0.02256 0.07101 0.07338 0.07430 0.07435 0.07652 0.14595 0.15996 0.16000 0.16000 0.16007 0.16068 0.17000 0.24847 0.25000 0.25000 0.25034 0.25198 0.26363 0.27682 0.33078 0.33125 0.33345 0.33584 0.33611 0.33654 0.33656 0.33818 0.37911 0.40325 0.43126 0.48215 0.49751 0.53516 0.56514 1.13721 RFO step: Lambda=-6.74857189D-06 EMin= 9.08096092D-03 1 2 0.00085636 0.00000091 0.00000082 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 3.42921 2.57644 2.59298 2.58254 2.53282 2.25928 2.71809 2.85082 2.84666 2.07849 2.09047 2.09050 2.09072 2.09074 2.07836 2.68773 2.72209 2.07229 2.07259 2.10637 2.04782 2.12900 2.09354 2.05359 2.13605 1.90988 1.94362 1.94356 1.90029 1.90020 1.86505 1.94104 1.94096 1.91314 1.86222 1.90270 1.90259 2.08735 2.05819 2.13764 2.04868 2.10027 2.13423 3.15398 3.14202 -0.00004 3.14154 -0.00001 -3.14155 -0.00005 3.14151 3.14154 0.00000 0.00008 -3.14148 -3.14151 0.00012 0.00087 2.10263 -2.10073 -3.14073 -1.03897 1.04086 2.10625 -2.10410 0.00098 -1.03537 1.03746 -3.14064 -3.14151 0.00003 0.00004 3.14158 0.00018 0.00011 -0.00008 0.00051 -0.00085 -0.00192 -0.00015 -0.00010 -0.00034 0.00004 0.00002 0.00002 0.00001 0.00000 0.00006 0.00050 -0.00023 -0.00002 0.00005 0.00006 0.00003 -0.00009 -0.00011 0.00003 0.00008 0.00015 0.00005 0.00005 -0.00015 -0.00015 0.00004 0.00006 0.00006 0.00019 0.00003 -0.00018 -0.00018 -0.00012 -0.00011 0.00023 0.00022 -0.00036 0.00014 -0.00004 -0.00003 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 -0.00006 0.00006 0.00000 -0.00006 0.00006 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00067 0.00013 0.00016 0.00047 -0.00010 -0.00167 -0.00058 -0.00027 -0.00066 0.00000 -0.00025 -0.00026 -0.00025 -0.00025 0.00006 -0.00029 -0.00061 0.00058 0.00043 -0.00007 0.00024 -0.00017 -0.00043 0.00040 0.00003 0.00089 0.00021 0.00021 -0.00092 -0.00092 0.00046 0.00020 0.00020 0.00082 0.00051 -0.00090 -0.00089 -0.00057 0.00037 0.00020 0.00101 -0.00107 0.00006 0.00243 0.00014 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00044 0.00042 0.00000 -0.00043 0.00043 -0.00046 0.00043 -0.00001 -0.00045 0.00044 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00247 0.00029 -0.00037 0.00087 -0.00241 -0.00037 -0.00009 -0.00008 -0.00061 0.00011 0.00026 0.00026 0.00022 0.00021 0.00012 0.00157 -0.00022 -0.00046 -0.00024 0.00055 -0.00030 -0.00025 -0.00029 -0.00024 0.00053 -0.00013 0.00029 0.00030 -0.00050 -0.00050 0.00051 0.00036 0.00037 0.00024 0.00033 -0.00068 -0.00067 -0.00043 -0.00065 0.00108 0.00025 -0.00112 0.00087 -0.00186 -0.00224 0.00004 -0.00002 -0.00001 -0.00023 0.00006 0.00005 0.00015 -0.00003 -0.00007 -0.00006 0.00000 0.00000 -0.00001 -0.00054 0.00050 -0.00008 -0.00060 0.00044 -0.00049 0.00040 -0.00004 -0.00050 0.00040 -0.00004 -0.00018 0.00000 0.00006 0.00024 0.00180 0.00041 -0.00022 0.00134 -0.00251 -0.00204 -0.00067 -0.00034 -0.00127 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00018 0.00128 -0.00083 0.00012 0.00018 0.00048 -0.00006 -0.00042 -0.00072 0.00016 0.00056 0.00076 0.00050 0.00051 -0.00142 -0.00142 0.00097 0.00056 0.00057 0.00106 0.00084 -0.00157 -0.00156 -0.00100 -0.00028 0.00128 0.00126 -0.00219 0.00093 0.00056 -0.00210 0.00004 -0.00001 -0.00001 -0.00021 0.00005 0.00006 0.00013 -0.00002 -0.00006 -0.00007 -0.00001 -0.00001 -0.00003 -0.00098 0.00092 -0.00008 -0.00104 0.00086 -0.00096 0.00084 -0.00005 -0.00095 0.00084 -0.00005 -0.00016 0.00000 0.00005 0.00021 3.43101 2.57685 2.59276 2.58389 2.53031 2.25724 2.71742 2.85047 2.84539 2.07861 2.09048 2.09050 2.09068 2.09071 2.07854 2.68901 2.72126 2.07241 2.07277 2.10685 2.04776 2.12858 2.09282 2.05375 2.13661 1.91064 1.94412 1.94407 1.89887 1.89878 1.86602 1.94160 1.94153 1.91420 1.86306 1.90113 1.90102 2.08636 2.05791 2.13892 2.04994 2.09808 2.13516 3.15454 3.13992 0.00000 3.14153 -0.00002 3.14142 0.00000 3.14157 -3.14151 -0.00002 0.00001 -3.14155 -3.14151 0.00011 0.00085 2.10164 -2.09981 -3.14081 -1.04001 1.04172 2.10529 -2.10326 0.00093 -1.03633 1.03831 -3.14069 3.14152 0.00003 0.00009 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001925 0.000280 0.002861 0.000856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.209544e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 5 9 6 10 11 6 7 8 12 13 14 15 16 17 10 11 1.8147 1.3634 1.3721 1.3666 1.3403 1.1956 1.4384 1.5086 1.5064 1.0999 1.1062 1.1062 1.1064 1.1064 1.0998 1.4223 1.4405 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = -0.0019|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0005|-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 5 6 2 2 6 3 3 5 5 5 5 12 12 13 6 6 6 15 15 16 2 2 10 1 1 3 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 6 7 7 5 8 8 12 13 14 13 14 14 15 16 17 16 17 17 10 11 11 3 9 9 118.7336 118.7504 120.686 117.3314 121.9825 119.951 117.6621 122.3869 109.428 111.3613 111.3577 108.8787 108.8736 106.8597 111.2135 111.2091 109.6149 106.6974 109.0167 109.0103 119.5966 117.9255 122.4779 117.3808 120.3369 122.2823 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001 A27 4 11 9 1 -1 180.7097 -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 9 9 5 5 10 10 6 6 2 2 7 7 2 2 2 6 6 6 3 3 3 5 5 5 2 2 11 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 5 5 9 9 6 6 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 6 7 10 11 5 8 1 9 3 8 3 8 12 13 14 12 13 14 15 16 17 15 16 17 1 3 1 -0.0025 179.9971 -0.0006 180.0022 -0.003 179.9952 -180.003 -0.0001 0.0044 -179.9937 -179.9952 0.0067 0.05 120.4716 -120.363 -179.9504 -59.5288 59.6366 120.6792 -120.5559 0.0563 -59.3226 59.4423 -179.9456 180.005 0.0019 0.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 0 161.548 AuxInfo=1/0/N:7,8,11,5,6,9,10,1,4,2,3/CRV:3.2,4.3,5.3,6.3,7.3,9.1,10.2,11.2/rA:17ClN2N2N1C3C3CCC3C3C2HHHHHH/rB:;;;s2;s3s5;s5;s6;s2;s1s3s9;s4s9;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.980716 0.000000 2.632895 2.821298 0.000000 3.721790 3.439401 4.846284 0.000000 4.432256 1.349479 2.427696 4.731735 0.000000 3.887438 2.428618 1.352945 5.327357 1.442662 0.000000 5.921465 2.428008 3.794194 5.829423 1.489254 2.560181 0.000000 5.055265 3.794196 2.429117 6.814537 2.562409 1.487196 3.012089 0.000000 2.710354 1.367888 2.421396 2.588220 2.333762 2.739148 3.687055 4.226319 0.000000 1.703481 2.416601 1.360843 3.546756 2.728862 2.328631 4.218108 3.679681 1.414288 0.000000 3.048803 2.393410 3.737195 1.155156 3.629181 4.172203 4.819240 5.659381 1.433064 2.490681 0.000000 6.408302 2.528862 4.586726 5.635653 2.159312 3.484455 1.105310 4.105171 3.895528 4.738723 4.764428 0.000000 6.410632 3.166108 4.158766 6.520498 2.151901 2.886875 1.100245 2.994702 4.341512 4.734989 5.504116 1.771704 0.000000 6.410357 3.165334 4.159153 6.519367 2.151850 2.887641 1.100259 2.996434 4.340857 4.734766 5.503200 1.771684 1.779702 0.000000 5.743163 4.158931 3.168629 7.292617 2.889526 2.150482 2.993758 1.100877 4.744147 4.335362 6.151088 4.062111 3.128502 2.576073 0.000000 5.742047 4.159401 3.167746 7.292358 2.890394 2.150411 2.995736 1.100893 4.743951 4.334661 6.150801 4.063522 2.576313 3.133092 1.778459 0.000000 4.969407 4.587739 2.531193 7.296108 3.486826 2.159359 4.105493 1.105514 4.747174 3.890605 6.154511 5.189692 4.063243 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74384 1.22400 0.97501 1.00860 1.10175 0.90178 1.79385 1.79308 1.80152 0.22709 0.22726 0.22716 0.82046 0.80997 0.91040 0.70986 0.70777 0.92289 1.15981 0.83019 0.89528 0.76772 0.94998 1.15332 0.80861 -0.10583 0.25808 0.26433 1.15976 0.83026 0.88951 0.74746 0.93666 1.15950 0.82985 -0.16689 0.24955 0.27329 1.16039 0.82960 0.95158 0.75209 1.07485 0.83948 0.81583 0.15084 0.19014 0.20332 1.17441 0.81404 0.77108 0.36075 0.88145 0.92249 0.76032 -0.03774 0.04513 0.20648 1.17445 0.81402 0.77535 0.35916 0.91657 0.89092 0.74218 -0.11387 0.10054 0.20015 1.17414 0.81431 0.72500 0.72227 0.91833 0.90968 0.92828 0.18765 0.20119 0.19926 1.17414 0.81430 0.72524 0.72202 0.87924 0.94998 0.92835 0.14277 0.23827 0.20005 1.17427 0.81417 0.76511 0.29534 0.88099 0.89297 0.84541 -0.04430 -0.01989 0.20607 1.17433 0.81404 0.76251 0.61182 0.87717 0.88463 0.82727 0.07467 0.14155 0.23847 1.17451 0.81362 0.78418 0.26805 0.94713 0.81992 0.80890 0.15590 0.22053 0.19246 0.50388 0.22839 0.50768 0.25782 0.50767 0.25773 0.50660 0.25566 0.50659 0.25557 0.50365 0.22973 6.1136 -0.0386 0.0003 6.1137 -73.2739 -75.5186 -68.8819 7.3199 -0.0017 0.0012 -0.7157 -2.9605 3.6762 7.3199 -0.0017 0.0012 98.7779 48.3924 -0.0133 13.7089 -3.7998 0.0065 6.2731 14.7891 -0.0081 -0.0070 -1927.2989 -949.8825 -82.1119 -24.0037 -0.0258 -66.9391 0.1407 -0.0096 0.1193 -446.1017 -294.5998 -173.4939 0.0323 -0.0221 -30.0101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.548 AuxInfo=1/0/N:7,8,11,5,6,9,10,1,4,2,3/CRV:3.2,4.3,5.3,6.3,7.3,9.1,10.2,11.2/rA:17ClN2N2N1C3C3CCC3C3C2HHHHHH/rB:;;;s2;s3s5;s5;s6;s2;s1s3s9;s4s9;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.088172 0.000000 2.706765 2.816458 0.000000 3.822351 3.490414 4.891985 0.000000 4.545002 1.363392 2.428844 4.798633 0.000000 3.989337 2.435006 1.366623 5.393218 1.438351 0.000000 6.053530 2.454257 3.820270 5.902689 1.508587 2.577457 0.000000 5.153110 3.824314 2.459342 6.899495 2.580540 1.506388 3.044271 0.000000 2.814798 1.372145 2.419832 2.635976 2.353790 2.757280 3.720702 4.263520 0.000000 1.814662 2.415244 1.340308 3.610134 2.730343 2.329412 4.238887 3.693803 1.422283 0.000000 3.132061 2.410194 3.740601 1.195561 3.659785 4.197744 4.861908 5.703976 1.440466 2.509597 0.000000 6.495196 2.506462 4.571135 5.655072 2.142294 3.470631 1.099891 4.124359 3.877710 4.714478 4.756895 0.000000 6.541908 3.198890 4.186237 6.603066 2.171481 2.902061 1.106231 3.016912 4.381073 4.757615 5.554594 1.794685 0.000000 6.541748 3.198223 4.186609 6.602198 2.171445 2.902714 1.106242 3.018384 4.380530 4.757506 5.553756 1.794637 1.776900 0.000000 5.849983 4.186646 3.203194 7.377709 2.903079 2.167797 3.013643 1.106360 4.781843 4.353869 6.196831 4.077885 3.135295 2.585988 0.000000 5.849004 4.187044 3.202436 7.377426 2.903792 2.167753 3.015260 1.106374 4.781685 4.353237 6.196660 4.079012 2.586127 3.139132 1.775240 0.000000 4.999634 4.577702 2.516112 7.331642 3.473716 2.142697 4.124494 1.099821 4.736625 3.855310 6.149015 5.190475 4.081102 4.082055 1.796276 1.796217 0.000000 1.4798253 0.7267763 0.4904092 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= 127 127 127 127 127 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 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= 3403 NPrTT= 17268 LenC2= 3162 LenP2D= 11114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 9.58D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 126 126 126 126 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -893.771709557414 -893.738368045673 0.033341511741 -893.884513080259 -0.146145034586 -893.911893128090 -0.027380047831 -893.951056013116 -0.039162885027 -893.956663426813 -0.005607413697 -893.956883197617 -0.000219770804 -893.956931518719 -0.000048321101 -893.956934963892 -0.000003445173 -893.956935481777 -0.000000517885 -893.956867105328 0.000068376449 -893.956867232868 -0.000000127541 -893.956867165908 0.000000066961 -893.956867271652 -0.000000105745 -893.956867280152 -0.000000008499 -893.956867280549 -0.000000000397 -893.956867280611 -0.000000000061 -893.956867280610 0.000000000000 -893.956867280624 -0.000000000014 -893.956867281 19 8.910853991894e+02 -3.364339094627e+03 9.482542929733e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40527232e+00 -1.51989763e-02 1.27045335e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.032389938 -0.035896216 0.000003600 -0.005708597 0.003721956 0.000001641 -0.012986059 -0.003225084 -0.000007658 -0.085286754 0.026269200 -0.000010794 0.002254503 -0.005654235 0.000009919 -0.002855115 0.006076784 -0.000020945 0.004403507 0.013393946 0.000003103 0.011143305 -0.009757082 0.000000635 0.001305464 0.003050500 0.000006752 0.035970864 0.024870563 0.000015643 0.078600585 -0.024740423 -0.000003504 -0.002929100 -0.004511079 -0.000001823 0.004220833 -0.001632667 0.001970159 0.004216900 -0.001628134 -0.001977335 0.002428315 0.003559532 -0.001704240 0.002430233 0.003552988 0.001711802 -0.004818947 0.002549452 0.000003046 0.085286754 0.019749018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.966121414654 -893.966215473648 -0.000094058994 -893.966209647812 0.000005825837 -893.966222861935 -0.000013214123 -893.966224028203 -0.000001166268 -893.966224150617 -0.000000122414 -893.966224167695 -0.000000017078 -893.966224168241 -0.000000000545 -893.966224168421 -0.000000000181 -893.966224168448 -0.000000000027 -893.966224168457 -0.000000000009 -893.966224168451 0.000000000005 -893.966224168 12 8.905936393078e+02 -3.346157322834e+03 9.394840912477e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 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 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 -100.727723 -14.054245 -14.054059 -14.037762 -10.032208 -10.014766 -9.998384 -9.991275 -9.968368 -9.925528 -9.923059 -9.206539 -7.032502 -7.018902 -7.017716 -0.953685 -0.883311 -0.853766 -0.812441 -0.759335 -0.707025 -0.679483 -0.618254 -0.602340 -0.533761 -0.528248 -0.452251 -0.447281 -0.414314 -0.401349 -0.394839 -0.387749 -0.380239 -0.372880 -0.348508 -0.324333 -0.321077 -0.320258 -0.298062 -0.296273 -0.272965 -0.255811 -0.240071 -0.126751 -0.102351 -0.039131 -0.033704 -0.010347 0.061655 0.070051 0.088162 0.093156 0.103918 0.117336 0.122019 0.141933 0.165770 0.175041 0.187517 0.188182 0.214403 0.217132 0.224986 0.245155 0.257249 0.266082 0.274059 0.286140 0.301481 0.311120 0.329432 0.341783 0.351391 0.355933 0.370461 0.373697 0.388410 0.407376 0.413188 0.422951 0.454847 0.473184 0.491106 0.505078 0.526140 0.543270 0.570466 0.578698 0.598397 0.633673 0.650993 0.671589 0.703090 0.719628 0.723597 0.765571 0.802807 0.821781 0.829660 0.875055 0.927195 0.950120 0.972969 0.984715 1.020791 1.053878 1.084901 1.114239 1.132787 1.148968 1.193522 1.309288 1.313463 1.352277 1.488081 5.860296 5.885050 5.900040 8.845138 22.268168 22.349552 22.563421 22.581476 22.585223 22.626337 22.640025 31.450886 31.472651 31.526563 217.755476 137.016771 22.044806 22.045391 22.047972 15.955687 15.955628 15.956029 15.955537 15.947910 15.955037 15.955203 21.398421 20.478955 20.497427 20.498584 1.804886 2.110421 2.228188 2.337150 2.144667 1.579234 1.755763 1.709968 1.772960 1.707158 1.487958 1.831143 1.026251 1.584869 1.058458 1.037868 1.531299 1.154164 1.250982 1.431423 1.525202 1.816502 1.728664 1.883061 2.233377 2.134433 1.727493 1.993919 1.810874 1.798077 2.608462 2.271996 1.937914 1.109294 2.183427 1.241432 1.086546 1.778056 1.389143 1.065273 1.148729 1.515782 1.415170 0.983828 1.346487 1.677230 1.123756 1.962090 1.238746 1.578902 1.864908 2.106460 1.761464 1.312070 1.532283 2.186744 1.367461 2.716819 1.672848 1.830336 2.236368 2.351641 1.403329 2.073948 1.831713 1.741163 1.557097 3.022058 2.480432 3.465265 2.081123 2.262665 2.088353 2.069716 2.234952 2.404442 2.523872 2.201155 2.607970 2.623411 2.617901 2.450274 3.890794 3.237511 2.777132 3.019319 2.563107 2.514251 3.074492 2.913560 2.959875 3.042882 2.550919 3.069392 2.860945 2.815292 3.570938 3.116792 3.966263 4.278863 16.515323 16.555607 16.532209 34.894693 57.414763 57.419757 57.406111 57.411237 57.390403 57.386395 57.380902 80.068392 80.060022 80.066085 561.997701 8.905936393078D+02 PT480.300S 2018-04-10T08:56:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N C C C C C C C H H H H H H 0.093705 0.018519 0.091032 0.031874 0.101591 0.140524 -0.780103 -0.774370 0.189854 -0.406450 -0.185209 0.267730 0.234498 0.234599 0.237739 0.237846 0.266621 0.00000 -10.01477 -9.99838 -9.99127 -9.96837 -9.92553 -9.92306 -9.20654 -7.03250 -7.01890 -7.01772 -0.95368 -0.88331 -0.85377 -0.81244 -0.75933 -0.70703 -0.67948 -0.61825 -0.60234 -0.53376 -0.52825 -0.45225 -0.44728 -0.41431 -0.40135 -0.39484 -0.38775 -0.38024 -0.37288 -0.34851 -0.32433 -0.32108 -0.32026 -0.29806 -0.29627 -0.27296 -0.25581 -0.24007 -0.12675 -0.10235 -0.03913 -0.03370 -0.01035 0.06166 0.07005 0.08816 0.09316 0.10392 0.11734 0.12202 0.14193 0.16577 0.17504 0.18752 0.18818 0.21440 0.21713 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74386 1.22397 0.97532 1.00907 1.10089 0.91094 1.79333 1.79179 1.80174 0.22770 0.22794 0.22755 0.80661 0.78630 0.90837 0.75318 0.73746 0.94857 1.15983 0.83017 0.89599 0.77600 0.94411 1.14780 0.80822 -0.09639 0.26200 0.26793 1.15973 0.83030 0.88749 0.74106 0.94432 1.15797 0.83215 -0.17534 0.24688 0.27539 1.16050 0.82955 0.95944 0.77646 1.04697 0.83157 0.80704 0.15958 0.20477 0.21601 1.17444 0.81405 0.77075 0.37337 0.87297 0.92023 0.75662 -0.03631 0.04419 0.20826 1.17448 0.81403 0.77449 0.37199 0.90866 0.88440 0.74226 -0.09894 0.09154 0.20191 1.17417 0.81432 0.72517 0.72662 0.91365 0.90441 0.92569 0.18591 0.19509 0.19966 1.17417 0.81431 0.72555 0.72501 0.86968 0.95023 0.92566 0.14219 0.23184 0.19981 1.17431 0.81419 0.76674 0.30550 0.87985 0.88739 0.83930 -0.05373 -0.04401 0.20838 1.17444 0.81404 0.75564 0.66622 0.86533 0.85469 0.81259 0.07288 0.13201 0.22957 1.17457 0.81369 0.78765 0.29751 0.93343 0.80490 0.79459 0.14002 0.22612 0.19852 0.50563 0.22782 0.50526 0.26067 0.50525 0.26060 0.50442 0.25839 0.50440 0.25831 0.50554 0.22882 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N C C C C C C C H H H H H H 0.025420 0.004336 0.100052 0.008114 0.101437 0.135177 -0.764673 -0.758451 0.222087 -0.377420 -0.170979 0.266555 0.234065 0.234150 0.237197 0.237286 0.265646 0.00000 2.55669786e+00 1.25497388e-01 -1.44528806e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4985 0.3190 0.0000 6.5063 -73.4013 -76.2838 -69.3045 6.5274 -0.0002 0.0014 -0.4048 -3.2873 3.6921 6.5274 -0.0002 0.0014 104.4863 51.8086 -0.0143 16.4982 -1.1669 0.0004 7.5841 15.8110 -0.0085 -0.0057 -1970.6598 -991.5514 -82.9082 -31.7226 0.0035 -80.7733 0.1493 -0.0020 0.1308 -463.9657 -303.4095 -180.8312 0.0302 -0.0159 -33.6779 0 -893.9662242 2.481E-9 5.072E-4 -0.3009481,-2.4440219,2.74497,4.8529836,-0.0001315,0.0010502 C01 [X(C7H6Cl1N3)] 2.5566979 0.1254974 -0.0000145 @ -0.000248754 -0.000015941 0.000001265 -0.000160796 -0.000012480 -0.000001822 -0.001212343 -0.000017613 0.000002017 0.001831541 -0.000592066 -0.000014858 0.000062226 -0.000116201 0.000005530 0.000835219 0.000406660 -0.000000959 -0.000050417 -0.000457961 -0.000001605 -0.000559673 0.000418325 0.000000550 -0.000639623 0.000377970 -0.000016410 0.001486450 -0.000665877 -0.000003727 -0.001573761 0.000659643 0.000030333 0.000113059 0.000104118 -0.000000113 -0.000054635 0.000126644 0.000069132 -0.000053980 0.000126195 -0.000068060 0.000021555 -0.000147025 -0.000056933 0.000021553 -0.000146150 0.000055688 0.000182380 -0.000048241 -0.000000028 161.548 AuxInfo=1/0/N:7,8,11,5,6,9,10,1,4,2,3/CRV:3.2,4.3,5.3,6.3,7.3,9.1,10.2,11.2/rA:17ClN2N2N1C3C3CCC3C3C2HHHHHH/rB:;;;s2;s3s5;s5;s6;s2;s1s3s9;s4s9;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000292147 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.548 0 1 AuxInfo=1/0/N:7,8,11,5,6,9,10,1,4,2,3/CRV:3.2,4.3,5.3,6.3,7.3,9.1,10.2,11.2/rA:17ClN2N2N1C3C3CCC3C3C2HHHHHH/rB:;;;s2;s3s5;s5;s6;s2;s1s3s9;s4s9;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1795.inp" -scrdir="/scratch/" chk=000292147-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 000292147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 3 2 2 2 0 0 0 0 0 0 0 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 (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| 0.001809 0.000514 0.005159 0.001608 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.898451e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 622.1133663225 130 300 130 43 43 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 0 161.548 AuxInfo=1/0/N:7,8,11,5,6,9,10,1,4,2,3/CRV:3.2,4.3,5.3,6.3,7.3,9.1,10.2,11.2/rA:17ClN2N2N1C3C3CCC3C3C2HHHHHH/rB:;;;s2;s3s5;s5;s6;s2;s1s3s9;s4s9;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.088172 0.000000 2.706765 2.816459 0.000000 3.822351 3.490414 4.891986 0.000000 4.545003 1.363392 2.428844 4.798632 0.000000 3.989337 2.435006 1.366623 5.393217 1.438351 0.000000 6.053530 2.454256 3.820270 5.902688 1.508586 2.577457 0.000000 5.153110 3.824314 2.459342 6.899494 2.580540 1.506389 3.044270 0.000000 2.814798 1.372146 2.419833 2.635975 2.353790 2.757280 3.720702 4.263520 0.000000 1.814662 2.415244 1.340309 3.610134 2.730343 2.329411 4.238887 3.693804 1.422283 0.000000 3.132062 2.410194 3.740601 1.195560 3.659785 4.197744 4.861907 5.703976 1.440465 2.509598 0.000000 6.495196 2.506461 4.571136 5.655072 2.142294 3.470631 1.099892 4.124359 3.877711 4.714479 4.756895 0.000000 6.541908 3.198890 4.186237 6.603065 2.171480 2.902061 1.106231 3.016912 4.381073 4.757615 5.554594 1.794685 0.000000 6.541748 3.198223 4.186609 6.602198 2.171445 2.902714 1.106242 3.018384 4.380530 4.757506 5.553757 1.794637 1.776899 0.000000 5.849982 4.186646 3.203194 7.377709 2.903079 2.167797 3.013643 1.106360 4.781843 4.353869 6.196831 4.077885 3.135295 2.585988 0.000000 5.849003 4.187044 3.202435 7.377425 2.903792 2.167753 3.015260 1.106374 4.781685 4.353237 6.196660 4.079013 2.586127 3.139133 1.775240 0.000000 4.999634 4.577701 2.516112 7.331641 3.473716 2.142697 4.124494 1.099821 4.736625 3.855310 6.149015 5.190475 4.081102 4.082055 1.796276 1.796217 0.000000 C7H6ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.548 AuxInfo=1/0/N:7,8,11,5,6,9,10,1,4,2,3/CRV:3.2,4.3,5.3,6.3,7.3,9.1,10.2,11.2/rA:17ClN2N2N1C3C3CCC3C3C2HHHHHH/rB:;;;s2;s3s5;s5;s6;s2;s1s3s9;s4s9;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 1.4798250 0.7267764 0.4904092 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= 3403 NPrTT= 17268 LenC2= 3162 LenP2D= 11114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 9.58D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 126 126 126 126 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -893.794022586701 -893.731691527123 0.062331059578 -893.887495602260 -0.155804075137 -893.915578657113 -0.028083054853 -893.957186489145 -0.041607832032 -893.965679076492 -0.008492587346 -893.966018673282 -0.000339596791 -893.966078593783 -0.000059920501 -893.966084498271 -0.000005904488 -893.966085132976 -0.000000634705 -893.966220547769 -0.000135414793 -893.966220582878 -0.000000035109 -893.966220530986 0.000000051892 -893.966220655751 -0.000000124764 -893.966220671499 -0.000000015749 -893.966220672856 -0.000000001357 -893.966220673004 -0.000000000147 -893.966220673017 -0.000000000013 -893.966220673015 0.000000000001 -893.966220673 19 8.905936585739e+02 -3.346157388992e+03 9.394841434226e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 939524096 MDV= 903196171 LenX= 903196171 LenY= 903178830 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= 8515 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386115. 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= 8515 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= 6.93D-15 1.85D-09 XBig12= 3.96D+02 1.19D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.93D-15 1.85D-09 XBig12= 1.83D+02 2.81D+00. 51 vectors produced by pass 2 Test12= 6.93D-15 1.85D-09 XBig12= 8.15D-01 1.51D-01. 51 vectors produced by pass 3 Test12= 6.93D-15 1.85D-09 XBig12= 9.58D-04 4.83D-03. 38 vectors produced by pass 4 Test12= 6.93D-15 1.85D-09 XBig12= 1.96D-07 8.48D-05. 11 vectors produced by pass 5 Test12= 6.93D-15 1.85D-09 XBig12= 2.23D-11 6.11D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.85D-09 XBig12= 4.32D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 255 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.897 -8.113 108.028 -0.002 -0.001 49.134 333.025 -30.363 225.020 -0.013 0.003 75.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT473.200S 2018-04-10T08:58:58.000+02:00 -100.72772 -14.05425 -14.05406 -14.03776 -10.03221 -10.01477 -9.99838 -9.99127 -9.96837 -9.92553 -9.92306 -9.20654 -7.03250 -7.01890 -7.01771 -0.95369 -0.88331 -0.85377 -0.81244 -0.75933 -0.70703 -0.67948 -0.61825 -0.60234 -0.53376 -0.52824 -0.45225 -0.44728 -0.41431 -0.40135 -0.39484 -0.38775 -0.38024 -0.37288 -0.34851 -0.32433 -0.32108 -0.32026 -0.29806 -0.29627 -0.27296 -0.25581 -0.24007 -0.12675 -0.10235 -0.03913 -0.03370 -0.01035 0.06166 0.07005 0.08817 0.09319 0.10392 0.11734 0.12204 0.14194 0.16578 0.17505 0.18753 0.18818 0.21440 0.21719 0.22499 0.24526 0.25726 0.26608 0.27407 0.28614 0.30156 0.31110 0.32945 0.34176 0.35139 0.35592 0.37051 0.37370 0.38841 0.40727 0.41320 0.42296 0.45487 0.47316 0.49111 0.50507 0.52614 0.54329 0.57048 0.57871 0.59838 0.63368 0.65099 0.67159 0.70322 0.71961 0.72356 0.76557 0.80279 0.82178 0.82970 0.87502 0.92719 0.95014 0.97298 0.98474 1.02081 1.05391 1.08489 1.11425 1.13281 1.14897 1.19357 1.30935 1.31349 1.35229 1.48805 5.86023 5.88503 5.90001 8.84512 22.26817 22.34956 22.56342 22.58148 22.58522 22.62634 22.64003 31.45089 31.47265 31.52656 217.75548 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N C C C C C C C H H H H H H 0.025424 0.004303 0.100028 0.008130 0.101578 0.135142 -0.764710 -0.758497 0.222050 -0.377335 -0.170990 0.266555 0.234051 0.234136 0.237194 0.237284 0.265658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N N C C C C C C C 0.025424 0.004303 0.100028 0.008130 0.101578 0.135142 -0.029969 -0.018361 0.222050 -0.377335 -0.170990 0.00000 2.49706929e+00 -5.63011367e-01 -9.06240586e-05 1.62896726e+02 -8.11283653e+00 1.08027611e+02 -2.04296261e-03 -1.17544858e-03 4.91335549e+01 -0.0032 -0.0010 -0.0006 10.2353 12.6382 13.5917 54.0939 78.8742 128.1649 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 54.0419 78.6335 128.1574 130.0585 161.4675 222.8318 224.0235 282.8421 325.4381 351.4449 413.9409 445.3339 448.4719 512.8094 583.5136 613.5678 648.2164 655.5544 758.8903 777.4181 967.4562 985.7919 1014.5409 1023.9221 1056.5638 1153.4991 1237.1757 1258.4077 1335.3932 1376.7880 1401.2646 1405.0866 1439.0328 1455.3594 1458.5154 1471.7395 1485.6050 1520.5685 2186.5128 2984.6317 2986.3607 3057.8930 3061.3617 3126.1175 3127.8786 3.9830 1.0787 2.2793 13.6103 1.4205 5.4431 6.2473 2.5071 4.7630 13.6626 4.5282 6.8297 6.5307 9.4753 4.9670 7.6918 4.2252 12.2215 4.7367 7.9197 2.0621 2.2493 3.4773 1.4191 1.6850 3.2875 9.9689 6.9038 5.6181 3.6178 1.5725 1.2479 1.4042 1.3962 1.0464 1.0444 2.4089 4.9729 12.6360 1.0386 1.0395 1.0965 1.0966 1.0983 1.0982 0.0069 0.0039 0.0221 0.1356 0.0218 0.1592 0.1847 0.1182 0.2972 0.9943 0.4571 0.7980 0.7739 1.4681 0.9964 1.7061 1.0460 3.0945 1.6072 2.8201 1.1372 1.2879 2.1088 0.8766 1.1083 2.5773 8.9900 6.4414 5.9028 4.0404 1.8192 1.4515 1.7132 1.7424 1.3115 1.3328 3.1323 6.7744 35.5931 5.4511 5.4621 6.0407 6.0553 6.3237 6.3306 0.2078 0.0728 0.7500 1.0480 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